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	hartrees
Energy at 0K	-476.627543
Energy at 298.15K	-476.631555
Nuclear repulsion energy	273.136488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	2943	16.53
2	A'	1493	1435	3.23
3	A'	1450	1394	17.37
4	A'	1310	1259	151.79
5	A'	1217	1170	243.21
6	A'	1149	1105	68.02
7	A'	856	823	11.03
8	A'	668	642	27.91
9	A'	551	529	7.36
10	A'	410	394	0.57
11	A'	211	202	2.43
12	A"	3123	3003	16.61
13	A"	1324	1273	128.11
14	A"	1218	1171	68.17
15	A"	985	947	47.09
16	A"	533	512	1.76
17	A"	347	333	1.00
18	A"	104	100	4.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.362	0.193	0.000
C2	-1.156	0.234	0.000
F3	0.834	1.445	0.000
F4	0.834	-0.432	1.077
F5	0.834	-0.432	-1.077
F6	-1.642	-1.037	0.000
H7	-1.493	0.768	0.895
H8	-1.493	0.768	-0.895

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5195	1.3377	1.3319	1.3319	2.3523	2.1385	2.1385
C2	1.5195		2.3302	2.3596	2.3596	1.3611	1.0953	1.0953
F3	1.3377	2.3302		2.1640	2.1640	3.5065	2.5838	2.5838
F4	1.3319	2.3596	2.1640		2.1547	2.7679	2.6243	3.2781
F5	1.3319	2.3596	2.1640	2.1547		2.7679	3.2781	2.6243
F6	2.3523	1.3611	3.5065	2.7679	2.7679		2.0204	2.0204
H7	2.1385	1.0953	2.5838	2.6243	3.2781	2.0204		1.7910
H8	2.1385	1.0953	2.5838	3.2781	2.6243	2.0204	1.7910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.372	C1	C2	H7	108.657
C1	C2	H8	108.657	C2	C1	F3	109.119
C2	C1	F4	111.520	C2	C1	F5	111.520
F3	C1	F4	108.305	F3	C1	F5	108.305
F4	C1	F5	107.967	F6	C2	H7	110.214
F6	C2	H8	110.214	H7	C2	H8	109.690

All results from a given calculation for CF₃CH₂F (1,1,1,2-tetrafluoroethane)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.287
2	C	-0.199
3	F	-0.090
4	F	-0.085
5	F	-0.085
6	F	-0.138
7	H	0.156
8	H	0.156

	x	y	z	Total
	-1.115	1.327	0.000	1.733
CHELPG
AIM
ESP

	x	y	z
x	3.944	0.018	0.000
y	0.018	3.909	0.000
z	0.000	0.000	3.825

<r²>	131.967
(<r²>)^1/2	11.488

All results from a given calculation for CF3CH2F (1,1,1,2-tetrafluoroethane)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CF₃CH₂F (1,1,1,2-tetrafluoroethane)